(2R)-1-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-2-methylbutan-1-one

C14H28N2O3 — CID 95613768

IUPAC(2R)-1-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-2-methylbutan-1-one
SMILESCCOC[C@@H](O)CN1CCN(C(=O)[C@H](C)CC)CC1
InChIInChI=1S/C14H28N2O3/c1-4-12(3)14(18)16-8-6-15(7-9-16)10-13(17)11-19-5-2/h12-13,17H,4-11H2,1-3H3/t12-,13+/m1/s1
InChIKeyKQEMERHMXANZJW-OLZOCXBDSA-N
MW272.39 g/mol
LogP0.57
Rot. Bonds7

About (2R)-1-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-2-methylbutan-1-one

(2R)-1-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-2-methylbutan-1-one (PubChem CID 95613768) has the molecular formula C14H28N2O3 and a molecular weight of 272.39 g/mol. Its IUPAC name is (2R)-1-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-2-methylbutan-1-one.

Molecular Properties

Compound Name(2R)-1-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-2-methylbutan-1-one
PubChem CID95613768
Molecular FormulaC14H28N2O3
Molecular Weight272.39 g/mol
Exact Mass272.21
IUPAC Name(2R)-1-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-2-methylbutan-1-one
SMILESCCOC[C@@H](O)CN1CCN(C(=O)[C@H](C)CC)CC1
InChIInChI=1S/C14H28N2O3/c1-4-12(3)14(18)16-8-6-15(7-9-16)10-13(17)11-19-5-2/h12-13,17H,4-11H2,1-3H3/t12-,13+/m1/s1
InChIKeyKQEMERHMXANZJW-OLZOCXBDSA-N
XLogP0.57
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[4-[(2R)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-2-phenoxypropan-1-one
CID 95341869
(2S)-1-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-2-phenoxypropan-1-one
CID 95341872
1-(aziridin-1-yl)-2-methylbutan-1-one
CID 131176339
1-(3-ethoxy-2-hydroxypropyl)piperidin-4-one
CID 63931756
1-[4-(3-amino-2-methylpropyl)piperazin-1-yl]-2-methylbutan-1-one
CID 43251953
[4-[(2R)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 95613674
1-(4-butan-2-ylpiperidin-1-yl)-3-ethoxypropan-2-ol
CID 126514523
1-ethoxy-3-[4-(2-hydroxy-3-propan-2-yloxypropyl)-1,4-diazepan-1-yl]propan-2-ol
CID 86763990
[4-[(2R)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-(4-fluorophenyl)methanone
CID 95322537
(2S)-2-ethoxy-1-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]butan-1-one
CID 95613591
(2S)-2-ethoxy-1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]butan-1-one
CID 95613590
[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 95347650

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-2-methylbutan-1-one?
The IUPAC name of (2R)-1-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-2-methylbutan-1-one (CID 95613768) is (2R)-1-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-2-methylbutan-1-one.
What is the SMILES notation for (2R)-1-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-2-methylbutan-1-one?
The canonical SMILES for (2R)-1-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-2-methylbutan-1-one is CCOC[C@@H](O)CN1CCN(C(=O)[C@H](C)CC)CC1.
What is the InChIKey of (2R)-1-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-2-methylbutan-1-one?
The InChIKey is KQEMERHMXANZJW-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H28N2O3/c1-4-12(3)14(18)16-8-6-15(7-9-16)10-13(17)11-19-5-2/h12-13,17H,4-11H2,1-3H3/t12-,13+/m1/s1.
What are the key properties of (2R)-1-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-2-methylbutan-1-one?
(2R)-1-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-2-methylbutan-1-one has a molecular weight of 272.39 g/mol, XLogP of 0.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-2-methylbutan-1-one is sourced from PubChem (CID 95613768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).